X-ray structure of the adduct formed by dirhodium tetraacetate with a C-phycocyanin

entry_id	9t05
deposition_date	2025-10-16
title	X-ray structure of the adduct formed by dirhodium tetraacetate with a C-phycocyanin
keywords	dirhodium compounds; paddlewheel dimetallic complexes; metal-protein adducts; metallodrugs; protein metalation, PHOTOSYNTHESIS; PHOTOSYNTHESIS
method	X-RAY DIFFRACTION

rg_guinier	41.18 Å
rg_electron	40.51 Å
i0	1553770000.00
molecular_weight	211530.0 kDa
excluded_volume	201620 ų
envelope_volume	377960 ų
shell_volume	75030 ų
envelope_diameter	114.7 Å
shell_rg	49.51 Å
envelope_rg	38.34 Å
shape_rg	40.47 Å
total_rg	40.88 Å
total_atoms	15792
n_residues	1998
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	120.6 Å
rg_real	40.91 Å
rg_real_error	0.59 Å
i0_real	1.5540e+09
i0_real_error	2.2250e+07
rg_reciprocal	41.18 Å
i0_reciprocal	1554000000.0000
total_estimate	0.8337
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	63.5 Å
skewness	-0.079
kurtosis	-0.736
angular_range	— – 0.1900 Å−1
current_alpha	0.0000
highest_alpha	120200000.0000
n_real_points	39
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.950; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.000

Unit Cell

length_a	60.586 Å
length_b	188.500 Å
length_c	207.212 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

Symmetry

space_group	P 2 21 21
int_tables_number	18
crystal_system	—

Refinement

resolution	2.169 Å
resolution_low	139.827 Å
r_factor	—
r_work	0.2267
r_free	0.2633

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/t0/9t05/pr_distribution.json
• pr_output /app/data/pr_computation/t0/9t05/9t05.pr.out
• pr_plot /app/data/visualization/pr_computation/t0/9t05/9t05_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/t0/9t05/9t05.dat
• saxs_fit /app/data/saxs_computation/t0/9t05/9t05.fit
• saxs_log /app/data/saxs_computation/t0/9t05/9t05.log
• saxs_plot /app/data/visualization/saxs_computation/t0/9t05/9t05_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/t0/9t05/9t05.fit
pddf	/app/data/pr_computation/t0/9t05/9t05.pr.out
profile	/app/data/saxs_computation/t0/9t05/9t05.dat